phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone

C30H27F3N4O2 — CID 66840785

IUPACphenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C(F)(F)F)cc4)c3)C2)CC1
InChIInChI=1S/C30H27F3N4O2/c31-30(32,33)24-7-9-25(10-8-24)37-13-12-22-18-23(6-11-27(22)37)29(39)36-19-26(20-36)34-14-16-35(17-15-34)28(38)21-4-2-1-3-5-21/h1-13,18,26H,14-17,19-20H2
InChIKeyNCZXJSMDSSULMY-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.93
Rot. Bonds4

About phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone

phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66840785) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
PubChem CID66840785
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Namephenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C(F)(F)F)cc4)c3)C2)CC1
InChIInChI=1S/C30H27F3N4O2/c31-30(32,33)24-7-9-25(10-8-24)37-13-12-22-18-23(6-11-27(22)37)29(39)36-19-26(20-36)34-14-16-35(17-15-34)28(38)21-4-2-1-3-5-21/h1-13,18,26H,14-17,19-20H2
InChIKeyNCZXJSMDSSULMY-UHFFFAOYSA-N
XLogP4.93
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 447018
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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone (CID 66840785) is phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C(F)(F)F)cc4)c3)C2)CC1.
What is the InChIKey of phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is NCZXJSMDSSULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O2/c31-30(32,33)24-7-9-25(10-8-24)37-13-12-22-18-23(6-11-27(22)37)29(39)36-19-26(20-36)34-14-16-35(17-15-34)28(38)21-4-2-1-3-5-21/h1-13,18,26H,14-17,19-20H2.
What are the key properties of phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 532.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66840785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).